(4-benzylsulfanyl-3-pyridinyl)-piperidin-1-ylmethanone

C18H20N2OS — CID 148655081

IUPAC(4-benzylsulfanyl-3-pyridinyl)-piperidin-1-ylmethanone
SMILESO=C(c1cnccc1SCc1ccccc1)N1CCCCC1
InChIInChI=1S/C18H20N2OS/c21-18(20-11-5-2-6-12-20)16-13-19-10-9-17(16)22-14-15-7-3-1-4-8-15/h1,3-4,7-10,13H,2,5-6,11-12,14H2
InChIKeyNMQZMCDXMXHXHP-UHFFFAOYSA-N
MW312.44 g/mol
LogP4.00
Rot. Bonds4

About (4-benzylsulfanyl-3-pyridinyl)-piperidin-1-ylmethanone

(4-benzylsulfanyl-3-pyridinyl)-piperidin-1-ylmethanone (PubChem CID 148655081) has the molecular formula C18H20N2OS and a molecular weight of 312.44 g/mol. Its IUPAC name is (4-benzylsulfanyl-3-pyridinyl)-piperidin-1-ylmethanone.

Molecular Properties

Compound Name(4-benzylsulfanyl-3-pyridinyl)-piperidin-1-ylmethanone
PubChem CID148655081
Molecular FormulaC18H20N2OS
Molecular Weight312.44 g/mol
Exact Mass312.13
IUPAC Name(4-benzylsulfanyl-3-pyridinyl)-piperidin-1-ylmethanone
SMILESO=C(c1cnccc1SCc1ccccc1)N1CCCCC1
InChIInChI=1S/C18H20N2OS/c21-18(20-11-5-2-6-12-20)16-13-19-10-9-17(16)22-14-15-7-3-1-4-8-15/h1,3-4,7-10,13H,2,5-6,11-12,14H2
InChIKeyNMQZMCDXMXHXHP-UHFFFAOYSA-N
XLogP4.00
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[4-[(3-methylphenyl)methylsulfanyl]-3-pyridinyl]-piperidin-1-ylmethanone
CID 163736264
(2-benzylsulfanylphenyl)-(4-phenylpiperazin-1-yl)methanone
CID 2997168
azocan-1-yl-(2-benzylphenyl)methanone
CID 112793165
(3-bromo-4-pyridinyl)-piperidin-1-ylmethanone
CID 130772047
4-[[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-pyridinyl]sulfanyl]butanoic acid
CID 171344827
[4-(ethylamino)-3-pyridinyl]-piperidin-1-ylmethanone
CID 81236663
(E)-3-[4-(piperidine-1-carbonyl)-3-pyridinyl]prop-2-enoic acid
CID 66472882
2-[(3-amino-4-pyridinyl)sulfanyl]-1-(azocan-1-yl)ethanone
CID 43299913
2-[[4-[(2-carboxyphenyl)sulfanylmethyl]phenyl]methylsulfanyl]benzoic acid
CID 4101619
3-(pyridin-3-ylmethyl)-2-[[4-(pyrrolidine-1-carbonyl)phenyl]methylsulfanyl]quinazolin-4-one
CID 32785497
azetidin-1-yl-(3-iodo-4-pyridinyl)methanone
CID 130650791
2-benzylsulfanyl-N-[1-ethyl-2-(pyrrolidine-1-carbonyl)indol-5-yl]benzamide
CID 83282695

Frequently Asked Questions

What is the IUPAC name of (4-benzylsulfanyl-3-pyridinyl)-piperidin-1-ylmethanone?
The IUPAC name of (4-benzylsulfanyl-3-pyridinyl)-piperidin-1-ylmethanone (CID 148655081) is (4-benzylsulfanyl-3-pyridinyl)-piperidin-1-ylmethanone.
What is the SMILES notation for (4-benzylsulfanyl-3-pyridinyl)-piperidin-1-ylmethanone?
The canonical SMILES for (4-benzylsulfanyl-3-pyridinyl)-piperidin-1-ylmethanone is O=C(c1cnccc1SCc1ccccc1)N1CCCCC1.
What is the InChIKey of (4-benzylsulfanyl-3-pyridinyl)-piperidin-1-ylmethanone?
The InChIKey is NMQZMCDXMXHXHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2OS/c21-18(20-11-5-2-6-12-20)16-13-19-10-9-17(16)22-14-15-7-3-1-4-8-15/h1,3-4,7-10,13H,2,5-6,11-12,14H2.
What are the key properties of (4-benzylsulfanyl-3-pyridinyl)-piperidin-1-ylmethanone?
(4-benzylsulfanyl-3-pyridinyl)-piperidin-1-ylmethanone has a molecular weight of 312.44 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylsulfanyl-3-pyridinyl)-piperidin-1-ylmethanone is sourced from PubChem (CID 148655081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).